LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.4294 5.4294 5.4294 Created orthogonal box = (0 0 0) to (54.294 54.294 54.294) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -37040.002 0 -36695.541 2298.803 160050.11 1000 335.36237 -36665.292 0 -36318.544 1090.2082 161043.52 Loop time of 3136.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.350 hours/ns, 0.319 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3123.6 | 3123.6 | 3123.6 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1586 | 1.1586 | 1.1586 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 10.139 | 10.139 | 10.139 | 0.0 | 0.32 Other | | 1.924 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 335.36237 -36665.292 0 -36318.544 1090.2082 161043.52 2000 328.34558 -36694.696 0 -36355.202 492.64709 161060.57 Loop time of 3535.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.024 ns/day, 982.021 hours/ns, 0.283 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3522.6 | 3522.6 | 3522.6 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9989 | 0.9989 | 0.9989 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 10.044 | 10.044 | 10.044 | 0.0 | 0.28 Other | | 1.662 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 328.34558 -36694.696 0 -36355.202 492.64709 161060.57 3000 347.58729 -36696.305 0 -36336.916 187.56033 161126.17 Loop time of 3303.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 917.601 hours/ns, 0.303 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3293 | 3293 | 3293 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0002 | 1.0002 | 1.0002 | 0.0 | 0.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 8.2594 | 8.2594 | 8.2594 | 0.0 | 0.25 Other | | 1.06 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272450 ave 272450 max 272450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272450 Ave neighs/atom = 34.0562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 347.58729 -36696.305 0 -36336.916 187.56033 161126.17 4000 317.12271 -36673.689 0 -36345.799 350.28193 161120.66 Loop time of 3116.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.754 hours/ns, 0.321 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3106.5 | 3106.5 | 3106.5 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58445 | 0.58445 | 0.58445 | 0.0 | 0.02 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 8.8269 | 8.8269 | 8.8269 | 0.0 | 0.28 Other | | 0.8455 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272418 ave 272418 max 272418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272418 Ave neighs/atom = 34.0523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 317.12271 -36673.689 0 -36345.799 350.28193 161120.66 5000 330.96691 -36686.94 0 -36344.736 173.06333 161131.1 Loop time of 2958.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 821.894 hours/ns, 0.338 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2950.1 | 2950.1 | 2950.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3864 | 1.3864 | 1.3864 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.0288 | 6.0288 | 6.0288 | 0.0 | 0.20 Other | | 1.29 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.684345933962, Press = -276.784907929759 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 330.96691 -36686.94 0 -36344.736 173.06333 161131.1 6000 341.52903 -36692.691 0 -36339.566 76.926996 161142 Loop time of 2585.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.247 hours/ns, 0.387 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2577.4 | 2577.4 | 2577.4 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3506 | 0.3506 | 0.3506 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 6.6344 | 6.6344 | 6.6344 | 0.0 | 0.26 Other | | 1.297 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272542 ave 272542 max 272542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272542 Ave neighs/atom = 34.0677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707090646327, Press = -37.0171896635018 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 341.52903 -36692.691 0 -36339.566 76.926996 161142 7000 328.6296 -36688.712 0 -36348.924 -37.061322 161154.31 Loop time of 2232.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.039 ns/day, 620.045 hours/ns, 0.448 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2224.7 | 2224.7 | 2224.7 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93778 | 0.93778 | 0.93778 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 5.584 | 5.584 | 5.584 | 0.0 | 0.25 Other | | 0.9589 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272400 ave 272400 max 272400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272400 Ave neighs/atom = 34.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043138962888, Press = -21.0092457818998 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 328.6296 -36688.712 0 -36348.924 -37.061322 161154.31 8000 340.38485 -36689.632 0 -36337.69 -175.70967 161183.77 Loop time of 2135.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.040 ns/day, 593.228 hours/ns, 0.468 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2128.9 | 2128.9 | 2128.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86736 | 0.86736 | 0.86736 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 4.9043 | 4.9043 | 4.9043 | 0.0 | 0.23 Other | | 0.948 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272468 ave 272468 max 272468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272468 Ave neighs/atom = 34.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035795683818, Press = -9.12273811004199 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 340.38485 -36689.632 0 -36337.69 -175.70967 161183.77 9000 332.75167 -36693.171 0 -36349.122 -123.96754 161162.09 Loop time of 2084 on 1 procs for 1000 steps with 8000 atoms Performance: 0.041 ns/day, 578.890 hours/ns, 0.480 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2076.9 | 2076.9 | 2076.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86112 | 0.86112 | 0.86112 | 0.0 | 0.04 Output | 0.065174 | 0.065174 | 0.065174 | 0.0 | 0.00 Modify | 5.3898 | 5.3898 | 5.3898 | 0.0 | 0.26 Other | | 0.7987 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272460 ave 272460 max 272460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272460 Ave neighs/atom = 34.0575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057913237924, Press = -4.82787628618422 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 332.75167 -36693.171 0 -36349.122 -123.96754 161162.09 10000 327.8568 -36679.145 0 -36340.157 -118.14748 161187.31 Loop time of 1863.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 517.617 hours/ns, 0.537 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1857 | 1857 | 1857 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63519 | 0.63519 | 0.63519 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.885 | 4.885 | 4.885 | 0.0 | 0.26 Other | | 0.8736 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272530 ave 272530 max 272530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272530 Ave neighs/atom = 34.0662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110984462819, Press = -3.7442734289843 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 327.8568 -36679.145 0 -36340.157 -118.14748 161187.31 11000 337.88607 -36690.564 0 -36341.206 -258.57922 161191.99 Loop time of 1576.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.055 ns/day, 437.987 hours/ns, 0.634 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571 | 1571 | 1571 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6427 | 0.6427 | 0.6427 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 4.5804 | 4.5804 | 4.5804 | 0.0 | 0.29 Other | | 0.5147 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272510 ave 272510 max 272510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272510 Ave neighs/atom = 34.0637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110176344325, Press = -3.31718102550794 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 337.88607 -36690.564 0 -36341.206 -258.57922 161191.99 12000 332.01945 -36687.014 0 -36343.722 -318.35878 161205.57 Loop time of 1459.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.406 hours/ns, 0.685 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1455.1 | 1455.1 | 1455.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38113 | 0.38113 | 0.38113 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 3.3481 | 3.3481 | 3.3481 | 0.0 | 0.23 Other | | 0.5856 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272492 ave 272492 max 272492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272492 Ave neighs/atom = 34.0615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160493952794, Press = -3.73673961329023 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 332.01945 -36687.014 0 -36343.722 -318.35878 161205.57 13000 329.3449 -36688.922 0 -36348.395 -625.26721 161245.21 Loop time of 1180.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 327.931 hours/ns, 0.847 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1177.2 | 1177.2 | 1177.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2714 | 0.2714 | 0.2714 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.707 | 2.707 | 2.707 | 0.0 | 0.23 Other | | 0.3573 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956121286499, Press = -3.87105096851463 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 329.3449 -36688.922 0 -36348.395 -625.26721 161245.21 14000 332.10764 -36682.308 0 -36338.925 -745.56392 161277.92 Loop time of 1142.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 317.313 hours/ns, 0.875 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1138 | 1138 | 1138 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38686 | 0.38686 | 0.38686 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.2989 | 3.2989 | 3.2989 | 0.0 | 0.29 Other | | 0.6102 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272466 ave 272466 max 272466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272466 Ave neighs/atom = 34.0583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982856322231, Press = -3.40516628317754 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 332.10764 -36682.308 0 -36338.925 -745.56392 161277.92 15000 336.89416 -36693.005 0 -36344.673 -770.61827 161265.99 Loop time of 1070.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.456 hours/ns, 0.934 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.4 | 1067.4 | 1067.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41492 | 0.41492 | 0.41492 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.659 | 2.659 | 2.659 | 0.0 | 0.25 Other | | 0.4139 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272528 ave 272528 max 272528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272528 Ave neighs/atom = 34.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064660118286, Press = -2.61142691739529 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 336.89416 -36693.005 0 -36344.673 -770.61827 161265.99 16000 326.60845 -36678.779 0 -36341.081 -664.13009 161270.52 Loop time of 937.422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.092 ns/day, 260.395 hours/ns, 1.067 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 934.61 | 934.61 | 934.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18347 | 0.18347 | 0.18347 | 0.0 | 0.02 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 2.1835 | 2.1835 | 2.1835 | 0.0 | 0.23 Other | | 0.444 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272494 ave 272494 max 272494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272494 Ave neighs/atom = 34.0618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165809252677, Press = -2.08838393166956 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 326.60845 -36678.779 0 -36341.081 -664.13009 161270.52 17000 330.85948 -36683.818 0 -36341.726 -701.55459 161267.78 Loop time of 924.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 256.853 hours/ns, 1.081 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 921.43 | 921.43 | 921.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20375 | 0.20375 | 0.20375 | 0.0 | 0.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.7374 | 2.7374 | 2.7374 | 0.0 | 0.30 Other | | 0.2951 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272572 ave 272572 max 272572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272572 Ave neighs/atom = 34.0715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110500737282, Press = -1.52531775337878 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 330.85948 -36683.818 0 -36341.726 -701.55459 161267.78 18000 337.32603 -36684.956 0 -36336.177 -629.92552 161261.17 Loop time of 934.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.092 ns/day, 259.520 hours/ns, 1.070 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.28 | 931.28 | 931.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.281 | 0.281 | 0.281 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.3318 | 2.3318 | 2.3318 | 0.0 | 0.25 Other | | 0.3772 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272478 ave 272478 max 272478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272478 Ave neighs/atom = 34.0598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161010939375, Press = -1.21466169219137 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 337.32603 -36684.956 0 -36336.177 -629.92552 161261.17 19000 332.73893 -36691.093 0 -36347.057 -349.4304 161201.9 Loop time of 907.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 252.033 hours/ns, 1.102 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 904.81 | 904.81 | 904.81 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32131 | 0.32131 | 0.32131 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.9237 | 1.9237 | 1.9237 | 0.0 | 0.21 Other | | 0.2622 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272480 ave 272480 max 272480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272480 Ave neighs/atom = 34.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22428751114, Press = -0.897462106964411 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 332.73893 -36691.093 0 -36347.057 -349.4304 161201.9 20000 341.1166 -36688.633 0 -36335.935 -365.16405 161217.72 Loop time of 927.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 257.516 hours/ns, 1.079 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.05 | 924.05 | 924.05 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31271 | 0.31271 | 0.31271 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 2.3098 | 2.3098 | 2.3098 | 0.0 | 0.25 Other | | 0.389 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272514 ave 272514 max 272514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272514 Ave neighs/atom = 34.0643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310481061772, Press = -0.876100323100748 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 341.1166 -36688.633 0 -36335.935 -365.16405 161217.72 21000 330.59556 -36690.33 0 -36348.51 -404.27768 161208.13 Loop time of 884.677 on 1 procs for 1000 steps with 8000 atoms Performance: 0.098 ns/day, 245.743 hours/ns, 1.130 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 882.18 | 882.18 | 882.18 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32142 | 0.32142 | 0.32142 | 0.0 | 0.04 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.9171 | 1.9171 | 1.9171 | 0.0 | 0.22 Other | | 0.2621 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272466 ave 272466 max 272466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272466 Ave neighs/atom = 34.0583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.317722617649, Press = -0.580023218418146 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 330.59556 -36690.33 0 -36348.51 -404.27768 161208.13 22000 328.97195 -36680.276 0 -36340.135 -652.29544 161267.53 Loop time of 823.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.717 hours/ns, 1.215 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 820.6 | 820.6 | 820.6 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21132 | 0.21132 | 0.21132 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 2.3177 | 2.3177 | 2.3177 | 0.0 | 0.28 Other | | 0.2464 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272532 ave 272532 max 272532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272532 Ave neighs/atom = 34.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274187379551, Press = -0.274564366033828 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 328.97195 -36680.276 0 -36340.135 -652.29544 161267.53 23000 330.81139 -36687.754 0 -36345.711 -1149.5982 161326.13 Loop time of 839.217 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 233.116 hours/ns, 1.192 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 836.37 | 836.37 | 836.37 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 2.1193 | 2.1193 | 2.1193 | 0.0 | 0.25 Other | | 0.4883 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272444 ave 272444 max 272444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272444 Ave neighs/atom = 34.0555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238438462646, Press = 0.489026624542064 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 330.81139 -36687.754 0 -36345.711 -1149.5982 161326.13 24000 331.90732 -36688.377 0 -36345.201 -599.69279 161244.47 Loop time of 835.511 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.086 hours/ns, 1.197 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 832.99 | 832.99 | 832.99 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28116 | 0.28116 | 0.28116 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.2.228 | 2.228 | 2.228 | 0.0 | 0.28 Other | | 0.2284 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272430 ave 272430 max 272430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272430 Ave neighs/atom = 34.0538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889531472151, Press = -0.446448227808373 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 311.99924 -36706.575 0 -36383.983 381.60815 161037.56 25000 310.58093 -36709.332 0 -36388.207 -91.238217 161100.53 Loop time of 795.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 221.081 hours/ns, 1.256 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 793.13 | 793.13 | 793.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 2.2805 | 2.2805 | 2.2805 | 0.0 | 0.29 Other | | 0.3142 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272418 ave 272418 max 272418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272418 Ave neighs/atom = 34.0523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876135997275, Press = -0.183759811775557 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 310.58093 -36709.332 0 -36388.207 -91.238217 161100.53 26000 311.90685 -36709.497 0 -36387 -628.7066 161180.92 Loop time of 803.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 223.155 hours/ns, 1.245 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.6 | 800.6 | 800.6 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34663 | 0.34663 | 0.34663 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 2.1125 | 2.1125 | 2.1125 | 0.0 | 0.26 Other | | 0.3018 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272352 ave 272352 max 272352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272352 Ave neighs/atom = 34.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956130250287, Press = -0.611160625862817 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 311.90685 -36709.497 0 -36387 -628.7066 161180.92 27000 311.56294 -36704.947 0 -36382.806 -698.4233 161201.51 Loop time of 707.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.623 hours/ns, 1.413 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 705.2 | 705.2 | 705.2 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24082 | 0.24082 | 0.24082 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 2.1211 | 2.1211 | 2.1211 | 0.0 | 0.30 Other | | 0.2844 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272394 ave 272394 max 272394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272394 Ave neighs/atom = 34.0493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996514088109, Press = -1.48268776288509 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 311.56294 -36704.947 0 -36382.806 -698.4233 161201.51 28000 311.04057 -36710.282 0 -36388.681 52.642416 161077.14 Loop time of 701.173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.123 ns/day, 194.770 hours/ns, 1.426 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 698.67 | 698.67 | 698.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23281 | 0.23281 | 0.23281 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 2.0008 | 2.0008 | 2.0008 | 0.0 | 0.29 Other | | 0.2681 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272436 ave 272436 max 272436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272436 Ave neighs/atom = 34.0545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029186762068, Press = -1.80727928149201 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 311.04057 -36710.282 0 -36388.681 52.642416 161077.14 29000 314.34092 -36701.895 0 -36376.881 925.80612 160967.52 Loop time of 705.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 195.996 hours/ns, 1.417 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 703.28 | 703.28 | 703.28 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.8604 | 1.8604 | 1.8604 | 0.0 | 0.26 Other | | 0.3013 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272400 ave 272400 max 272400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272400 Ave neighs/atom = 34.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046709072629, Press = -1.10352267525202 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 314.34092 -36701.895 0 -36376.881 925.80612 160967.52 30000 314.86641 -36712.595 0 -36387.039 591.74834 160996.75 Loop time of 706.457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.238 hours/ns, 1.416 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 703.99 | 703.99 | 703.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.973 | 1.973 | 1.973 | 0.0 | 0.28 Other | | 0.2235 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272476 ave 272476 max 272476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272476 Ave neighs/atom = 34.0595 Neighbor list builds = 0 Dangerous builds = 0 161088.959409974 ALL DONE Total wall time: 12:30:54 n ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.26655 -36772.48 0 -36510.615 106.71622 160876.18 31000 249.97426 -36772.19 0 -36513.728 -255.70873 160926.3 Loop time of 615.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 170.883 hours/ns, 1.626 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 613.14 | 613.14 | 613.14 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23167 | 0.23167 | 0.23167 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.584 | 1.584 | 1.584 | 0.0 | 0.26 Other | | 0.2202 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272234 ave 272234 max 272234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272234 Ave neighs/atom = 34.0292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435320884195, Press = 0.0940381877585791 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 249.97426 -36772.19 0 -36513.728 -255.70873 160926.3 32000 256.52872 -36773.344 0 -36508.105 -305.82062 160939.04 Loop time of 613.076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.299 hours/ns, 1.631 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.83 | 610.83 | 610.83 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 0.04 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 1.6184 | 1.6184 | 1.6184 | 0.0 | 0.26 Other | | 0.3956 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272190 ave 272190 max 272190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272190 Ave neighs/atom = 34.0237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417701260134, Press = 0.35514040915893 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 256.52872 -36773.344 0 -36508.105 -305.82062 160939.04 33000 251.9304 -36775.019 0 -36514.535 -219.74838 160917.56 Loop time of 615.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 170.926 hours/ns, 1.625 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.87 | 612.87 | 612.87 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3257 | 0.3257 | 0.3257 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.9197 | 1.9197 | 1.9197 | 0.0 | 0.31 Other | | 0.2166 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 34.0192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435755125755, Press = 0.536528284853591 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.9304 -36775.019 0 -36514.535 -219.74838 160917.56 34000 252.63877 -36770.965 0 -36509.748 38.462899 160886.71 Loop time of 614.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.723 hours/ns, 1.627 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.07 | 612.07 | 612.07 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2357 | 0.2357 | 0.2357 | 0.0 | 0.04 Output | 0.020425 | 0.020425 | 0.020425 | 0.0 | 0.00 Modify | 1.9964 | 1.9964 | 1.9964 | 0.0 | 0.32 Other | | 0.2772 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272192 ave 272192 max 272192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272192 Ave neighs/atom = 34.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441458597439, Press = 0.728050284458885 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 252.63877 -36770.965 0 -36509.748 38.462899 160886.71 35000 256.56577 -36779.623 0 -36514.346 775.02947 160762.58 Loop time of 560.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.154 ns/day, 155.819 hours/ns, 1.783 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 559.01 | 559.01 | 559.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17026 | 0.17026 | 0.17026 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.5506 | 1.5506 | 1.5506 | 0.0 | 0.28 Other | | 0.2165 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272200 ave 272200 max 272200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272200 Ave neighs/atom = 34.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461222633024, Press = 0.832731766953484 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.56577 -36779.623 0 -36514.346 775.02947 160762.58 36000 254.70149 -36771.077 0 -36507.727 966.4622 160750.66 Loop time of 546.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.158 ns/day, 151.669 hours/ns, 1.831 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.78 | 543.78 | 543.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 1.6938 | 1.6938 | 1.6938 | 0.0 | 0.31 Other | | 0.3224 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272164 ave 272164 max 272164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272164 Ave neighs/atom = 34.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454567914748, Press = 0.195821197180726 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 254.70149 -36771.077 0 -36507.727 966.4622 160750.66 37000 253.69876 -36777.258 0 -36514.946 261.46058 160842.55 Loop time of 485.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 134.797 hours/ns, 2.061 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.42 | 483.42 | 483.42 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18223 | 0.18223 | 0.18223 | 0.0 | 0.04 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.5139 | 1.5139 | 1.5139 | 0.0 | 0.31 Other | | 0.1573 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272212 ave 272212 max 272212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272212 Ave neighs/atom = 34.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.457196711705, Press = -0.10069672926745 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 253.69876 -36777.258 0 -36514.946 261.46058 160842.55 38000 250.98387 -36771.022 0 -36511.517 -180.4168 160918.83 Loop time of 442.761 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.989 hours/ns, 2.259 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.24 | 441.24 | 441.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.1822 | 1.1822 | 1.1822 | 0.0 | 0.27 Other | | 0.1914 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 34.0185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446436234352, Press = -0.0437560077285423 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 250.98387 -36771.022 0 -36511.517 -180.4168 160918.83 39000 249.66366 -36769.85 0 -36511.709 -433.45374 160956.09 Loop time of 443.304 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.140 hours/ns, 2.256 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.34 | 441.34 | 441.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19697 | 0.19697 | 0.19697 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.4975 | 1.4975 | 1.4975 | 0.0 | 0.34 Other | | 0.2729 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272174 ave 272174 max 272174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272174 Ave neighs/atom = 34.0217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.466840426405, Press = 0.162007317921196 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 249.66366 -36769.85 0 -36511.709 -433.45374 160956.09 40000 254.04671 -36771.632 0 -36508.96 -455.11973 160961.9 Loop time of 443.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.061 hours/ns, 2.257 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.42 | 441.42 | 441.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1855 | 0.1855 | 0.1855 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.2943 | 1.2943 | 1.2943 | 0.0 | 0.29 Other | | 0.114 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272220 ave 272220 max 272220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272220 Ave neighs/atom = 34.0275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469399794352, Press = 0.457158879983007 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 254.04671 -36771.632 0 -36508.96 -455.11973 160961.9 41000 252.61576 -36773.651 0 -36512.459 -79.117106 160900.28 Loop time of 442.709 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.975 hours/ns, 2.259 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.89 | 440.89 | 440.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.455 | 1.455 | 1.455 | 0.0 | 0.33 Other | | 0.171 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272166 ave 272166 max 272166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272166 Ave neighs/atom = 34.0207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.499127735439, Press = 0.668783187482297 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 252.61576 -36773.651 0 -36512.459 -79.117106 160900.28 42000 254.84512 -36770.759 0 -36507.261 499.55247 160822.33 Loop time of 442.545 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.929 hours/ns, 2.260 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.1 | 441.1 | 441.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.137 | 1.137 | 1.137 | 0.0 | 0.26 Other | | 0.1873 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272164 ave 272164 max 272164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272164 Ave neighs/atom = 34.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497858516724, Press = 0.671160888383152 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 254.84512 -36770.759 0 -36507.261 499.55247 160822.33 43000 251.89561 -36772.841 0 -36512.393 1212.0618 160707.74 Loop time of 444.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.429 hours/ns, 2.251 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.65 | 442.65 | 442.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18584 | 0.18584 | 0.18584 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.3334 | 1.3334 | 1.3334 | 0.0 | 0.30 Other | | 0.1762 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272192 ave 272192 max 272192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272192 Ave neighs/atom = 34.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.47231873307, Press = 0.365444293464014 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.89561 -36772.841 0 -36512.393 1212.0618 160707.74 44000 247.98242 -36776.445 0 -36520.044 703.73206 160770.95 Loop time of 443.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.236 hours/ns, 2.254 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.04 | 442.04 | 442.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.332 | 1.332 | 1.332 | 0.0 | 0.30 Other | | 0.1307 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272186 ave 272186 max 272186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272186 Ave neighs/atom = 34.0232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449713763647, Press = -0.205051144419727 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 247.98242 -36776.445 0 -36520.044 703.73206 160770.95 45000 253.96047 -36771.335 0 -36508.752 -105.15482 160909.18 Loop time of 442.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.798 hours/ns, 2.262 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.21 | 440.21 | 440.21 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.4793 | 1.4793 | 1.4793 | 0.0 | 0.33 Other | | 0.2446 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272206 ave 272206 max 272206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272206 Ave neighs/atom = 34.0258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.424731696171, Press = 0.0247471771020127 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 253.96047 -36771.335 0 -36508.752 -105.15482 160909.18 46000 253.61305 -36774.187 0 -36511.963 -368.83313 160942.84 Loop time of 445.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.742 hours/ns, 2.245 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.96 | 443.96 | 443.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.04 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.1772 | 1.1772 | 1.1772 | 0.0 | 0.26 Other | | 0.1795 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272222 ave 272222 max 272222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272222 Ave neighs/atom = 34.0277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400872294197, Press = 0.114985320724353 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.61305 -36774.187 0 -36511.963 -368.83313 160942.84 47000 257.10755 -36772.989 0 -36507.152 -528.27581 160972.62 Loop time of 443.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.311 hours/ns, 2.253 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.35 | 442.35 | 442.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.03 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 1.234 | 1.234 | 1.234 | 0.0 | 0.28 Other | | 0.1836 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272138 ave 272138 max 272138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272138 Ave neighs/atom = 34.0172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387249010948, Press = 0.263313552699475 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 257.10755 -36772.989 0 -36507.152 -528.27581 160972.62 48000 252.9473 -36773.642 0 -36512.107 -624.86573 160982.16 Loop time of 443.966 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.324 hours/ns, 2.252 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.22 | 442.22 | 442.22 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.152 | 0.152 | 0.152 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.4166 | 1.4166 | 1.4166 | 0.0 | 0.32 Other | | 0.1787 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272160 ave 272160 max 272160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272160 Ave neighs/atom = 34.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380836185222, Press = 0.708139213047943 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.9473 -36773.642 0 -36512.107 -624.86573 160982.16 49000 253.91385 -36772.745 0 -36510.21 410.85514 160829.91 Loop time of 448.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.623 hours/ns, 2.229 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.78 | 446.78 | 446.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 1.5426 | 1.5426 | 1.5426 | 0.0 | 0.34 Other | | 0.1557 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272196 ave 272196 max 272196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272196 Ave neighs/atom = 34.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372646124336, Press = 0.875899667186498 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.91385 -36772.745 0 -36510.21 410.85514 160829.91 50000 252.39632 -36775.517 0 -36514.551 606.67867 160793.83 Loop time of 444.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.505 hours/ns, 2.249 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.87 | 442.87 | 442.87 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.3781 | 1.3781 | 1.3781 | 0.0 | 0.31 Other | | 0.1386 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272222 ave 272222 max 272222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272222 Ave neighs/atom = 34.0277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377233407842, Press = 0.392696667509856 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 252.39632 -36775.517 0 -36514.551 606.67867 160793.83 51000 250.70967 -36773.919 0 -36514.697 524.5239 160807.77 Loop time of 443.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.238 hours/ns, 2.254 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.98 | 441.98 | 441.98 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 0.04 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 1.356 | 1.356 | 1.356 | 0.0 | 0.31 Other | | 0.1592 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272218 ave 272218 max 272218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272218 Ave neighs/atom = 34.0273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365780582475, Press = 0.110728806797163 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 250.70967 -36773.919 0 -36514.697 524.5239 160807.77 52000 254.93583 -36774.66 0 -36511.069 122.68537 160870.3 Loop time of 445.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.774 hours/ns, 2.244 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.23 | 444.23 | 444.23 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.0264 | 1.0264 | 1.0264 | 0.0 | 0.23 Other | | 0.1716 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272166 ave 272166 max 272166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272166 Ave neighs/atom = 34.0207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357937727932, Press = -0.0300076897438115 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 254.93583 -36774.66 0 -36511.069 122.68537 160870.3 53000 248.42104 -36770.334 0 -36513.478 -434.61109 160956.56 Loop time of 442.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.903 hours/ns, 2.260 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.96 | 440.96 | 440.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1734 | 1.1734 | 1.1734 | 0.0 | 0.27 Other | | 0.1628 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 34.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360438226654, Press = -0.0695607943419431 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 248.42104 -36770.334 0 -36513.478 -434.61109 160956.56 54000 254.86129 -36769.395 0 -36505.88 -1225.89 161083.49 Loop time of 446.149 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.930 hours/ns, 2.241 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.67 | 444.67 | 444.67 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.1569 | 1.1569 | 1.1569 | 0.0 | 0.26 Other | | 0.1717 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272230 ave 272230 max 272230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272230 Ave neighs/atom = 34.0288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364120865211, Press = 0.191054574138284 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 254.86129 -36769.395 0 -36505.88 -1225.89 161083.49 55000 256.00665 -36778.067 0 -36513.368 -695.28787 160986.03 Loop time of 448.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.587 hours/ns, 2.230 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.91 | 446.91 | 446.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.2358 | 1.2358 | 1.2358 | 0.0 | 0.28 Other | | 0.2175 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272186 ave 272186 max 272186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272186 Ave neighs/atom = 34.0232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376434860629, Press = 0.577511889725714 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 256.00665 -36778.067 0 -36513.368 -695.28787 160986.03 56000 256.77931 -36773.082 0 -36507.584 28.394261 160887.94 Loop time of 446.019 on 1 procs for 1000 steps with 8000 atoms Performance: 0.194 ns/day, 123.894 hours/ns, 2.242 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.33 | 444.33 | 444.33 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.3512 | 1.3512 | 1.3512 | 0.0 | 0.30 Other | | 0.164 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272164 ave 272164 max 272164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272164 Ave neighs/atom = 34.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395624372179, Press = 0.425622822659891 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 256.77931 -36773.082 0 -36507.584 28.394261 160887.94 57000 255.2408 -36771.902 0 -36507.995 306.6281 160848.89 Loop time of 443.965 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.324 hours/ns, 2.252 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.24 | 442.24 | 442.24 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.3187 | 1.3187 | 1.3187 | 0.0 | 0.30 Other | | 0.1712 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272212 ave 272212 max 272212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272212 Ave neighs/atom = 34.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395866178751, Press = 0.354675485607354 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 255.2408 -36771.902 0 -36507.995 306.6281 160848.89 58000 256.13648 -36775.012 0 -36510.179 484.82721 160815.39 Loop time of 381.843 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.068 hours/ns, 2.619 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.51 | 380.51 | 380.51 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.0913 | 1.0913 | 1.0913 | 0.0 | 0.29 Other | | 0.1333 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272174 ave 272174 max 272174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272174 Ave neighs/atom = 34.0217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401921012372, Press = 0.18518189795374 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 256.13648 -36775.012 0 -36510.179 484.82721 160815.39 59000 256.65293 -36775.466 0 -36510.099 392.51585 160830.13 Loop time of 346.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.249 ns/day, 96.279 hours/ns, 2.885 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.33 | 345.33 | 345.33 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 1.0126 | 1.0126 | 1.0126 | 0.0 | 0.29 Other | | 0.1375 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272186 ave 272186 max 272186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272186 Ave neighs/atom = 34.0232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386657325671, Press = -0.155877653923201 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 256.65293 -36775.466 0 -36510.099 392.51585 160830.13 60000 248.85054 -36774.942 0 -36517.642 -453.92119 160948.67 Loop time of 343.221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.252 ns/day, 95.339 hours/ns, 2.914 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.04 | 342.04 | 342.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.95619 | 0.95619 | 0.95619 | 0.0 | 0.28 Other | | 0.116 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 34.0192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.363211320862, Press = -0.21361034705206 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 248.85054 -36774.942 0 -36517.642 -453.92119 160948.67 61000 255.04575 -36773.061 0 -36509.356 -650.55881 160989.3 Loop time of 344.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.585 hours/ns, 2.906 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.94 | 342.94 | 342.94 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.94137 | 0.94137 | 0.94137 | 0.0 | 0.27 Other | | 0.1161 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 34.0192 Neighbor list builds = 0 Dangerous builds = 0 160888.665062375 ALL DONE Total wall time: 15:47:31